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Pyridinium bisretinoid A2E

CAT: 0127-BUP21801Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
173449-96-2
Synonyms
A2E
Purity
=98%
Smiles
C(CO)[N+]=1C(/C=C(/C=C/C=C(/C=C/C=2C(C)(C)CCCC2C)C)C)=CC(/C=C/C=C(/C=C/C=3C(C)(C)CCCC3C)C)=CC1

Chemical Information

N-Retinyl-N-retinylidene ethanolamine

N-retinylidene-N-retinylethanolamine is a pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin. It is a retinoid and a pyridinium ion.

CAS Number173449-96-2
PubChem CID11007064
IUPAC Name2-[2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]ethanol
Molecular FormulaC42H58NO+
Molecular Weight592.9
XLogP11.7
Topological Polar Surface Area24.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count11
Heavy Atom Count44
Formal Charge1
Complexity1250
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC(=[N+](C=C2)CCO)/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)/C
InChI
InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+
InChIKey
WPWFMRDPTDEJJA-FAXVYDRBSA-N
Chemical Structure
2D Structure
2D structure of N-Retinyl-N-retinylidene ethanolamine
CAS: 173449-96-2
CID: 11007064
Formula: C42H58NO+
MW: 592.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight592.9
XLogP311.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count11
Exact Mass592.451840474
Monoisotopic Mass592.451840474
Topological Polar Surface Area24.1 Ų
Heavy Atom Count44
Formal Charge1
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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